9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol

C27H31N7O4 — CID 166800411

About 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol

9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol (PubChem CID 166800411) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol.

Molecular Properties

• Compound Name: 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol
• PubChem CID: 166800411
• Molecular Formula: C27H31N7O4
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.24
• IUPAC Name: 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol
• SMILES: COc1cc(NCCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-n2c3c(c4ccccc42)CC(O)CC3)n1
• InChI: InChI=1S/C27H31N7O4/c1-32(2)13-12-28-20-16-25(38-3)21(15-24(20)34(36)37)30-27-29-11-10-26(31-27)33-22-7-5-4-6-18(22)19-14-17(35)8-9-23(19)33/h4-7,10-11,15-17,28,35H,8-9,12-14H2,1-3H3,(H,29,30,31)
• InChIKey: LEAPVXLYXRPTSV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 130.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol?

The IUPAC name of 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol (CID 166800411) is 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol.

What is the SMILES notation for 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol?

The canonical SMILES for 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol is COc1cc(NCCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-n2c3c(c4ccccc42)CC(O)CC3)n1.

What is the InChIKey of 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol?

The InChIKey is LEAPVXLYXRPTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-32(2)13-12-28-20-16-25(38-3)21(15-24(20)34(36)37)30-27-29-11-10-26(31-27)33-22-7-5-4-6-18(22)19-14-17(35)8-9-23(19)33/h4-7,10-11,15-17,28,35H,8-9,12-14H2,1-3H3,(H,29,30,31).

What are the key properties of 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol?

9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol has a molecular weight of 517.59 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol is sourced from PubChem (CID 166800411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).